Title : Emissive Ru(II) complexes with imidazole ligands: Characterization and preliminary anticancer quantum chemical calculations
Abstract:
In this work, two ruthenium(II) complexes, [RuCl?(PPh?)(dtu)(mza)(OH)] (Y1) and [RuCl?(PPh?)(pex)(mza)] (ZD2) were designed and studied. These complexes are built around 4-imidazoleacrylic acid combined with either a thiourea or a dithiocarbamate ligand. A simple one-pot synthesis method was used, and the resultant complexes were studied using elemental analysis, FT-IR, UV-Vis spectroscopy, photoluminescence (PL), NMR, and mass spectrometry. The UV-Vis spectra of the complexes confirmed the π→π*, LLCT, and MLCT transitions. Strong photoluminescent emissions were seen at 554 nm for Y1 and 590 nm for ZD2, with Y1 having a significantly higher quantum yield (0.71 vs. 0.36). Electrochemical studies found that ZD2 had higher redox activity. Molecular docking and DFT investigations revealed that both complexes strongly bind to ERα+ and hFR-β receptors, with affinities comparable to that of the reference anticancer drug, Abemaciclib. The data obtained showed that the synthesized ruthenium complexes have potential as anticancer agent, while their photophysical features make them appealing for bioimaging and optical biosensing.
